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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/6-311G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.408    
NaLi lithium sodium 33.236 39.999 -6.763
NaLi lithium sodium 33.236 39.999 -6.763
C60 Buckminsterfullerene 72.282 79.000 -6.718
ClF3 Chlorine trifluoride 2.920 7.483 -4.564
SiH3Cl chlorosilane 4.837 9.113 -4.276
SiH3Cl chlorosilane 4.858 9.113 -4.255
CH3CHClCH2CH3 Butane, 2-chloro- 8.427 12.499 -4.072
ClF3 Chlorine trifluoride 3.534 7.483 -3.950
Li Lithium atom 20.390 24.330 -3.940
Li Lithium atom 20.390 24.330 -3.940
TiCl4 Titanium tetrachloride 11.236 15.001 -3.764
PBr3 Phosphorus tribromide 10.788 14.380 -3.591
C16H10 Pyrene 26.154 29.720 -3.566
C6H5Br bromobenzene 11.208 14.700 -3.492
CH2ClCH2CH3 Propane, 1-chloro- 6.580 10.000 -3.420
CH2ClCH2CH3 Propane, 1-chloro- 6.638 10.000 -3.362
CHBr3 bromoform 8.593 11.840 -3.247
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.397 11.301 -2.903
PCl3 Phosphorus trichloride 7.797 10.634 -2.837
C14H10 Anthracene 23.868 26.700 -2.832
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.113 17.886 -2.773
AsCl3 Arsenous trichloride 8.719 11.370 -2.651
CH2Br2 dibromomethane 6.093 8.680 -2.587
CH2Br2 dibromomethane 6.120 8.680 -2.560
CSe2 Carbon diselenide 8.721 11.269 -2.548
CS2 Carbon disulfide 6.202 8.749 -2.547
CS2 Carbon disulfide 6.211 8.749 -2.538
GeCl4 Germanium Tetrachloride 10.024 12.490 -2.467
CCl4 Carbon tetrachloride 7.542 10.002 -2.460
Cl2CS Thiophosgene 7.127 9.573 -2.445
CCl3CHO trichloroacetaldehyde 8.057 10.500 -2.443
CCl4 Carbon tetrachloride 7.585 10.002 -2.417
SiCl4 Silane, tetrachloro- 8.862 11.269 -2.407
CH2ClCHCl2 1,1,2-trichloroethane 7.853 10.260 -2.407
C5H12O 1-Pentanol 9.196 11.581 -2.385
BCl3 Borane, trichloro- 6.325 8.700 -2.375
CH2CHCHCH2 1,3-Butadiene 6.507 8.881 -2.373
BBr3 Boron tribromide 8.999 11.351 -2.352
BCl3 Borane, trichloro- 6.364 8.700 -2.336
HI Hydrogen iodide 3.214 5.453 -2.239
HI Hydrogen iodide 3.214 5.453 -2.239
CH2Cl2 Methylene chloride 4.425 6.659 -2.235
CH2Cl2 Methylene chloride 4.446 6.659 -2.213
CFCl3 Trichloromonofluoromethane 6.049 8.249 -2.201
Br2 Bromine diatomic 4.239 6.431 -2.192
Br2 Bromine diatomic 4.239 6.431 -2.192
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.215 8.401 -2.186
C2H3Br vinyl bromide 5.418 7.590 -2.172
CHCl3 Chloroform 5.960 8.129 -2.169
HCCCl Chloroacetylene 3.919 6.070 -2.150
(CH3)3CC(CH3)3 tetramethylbutane 13.461 15.610 -2.148
CH3CCl3 Ethane, 1,1,1-trichloro- 7.974 10.120 -2.145
CHCl3 Chloroform 5.995 8.129 -2.135
CH3I methyl iodide 5.214 7.325 -2.110
CH3I methyl iodide 5.214 7.325 -2.110
C24H12 Coronene 40.430 42.499 -2.069
CHFCl2 fluorodichloromethane 4.542 6.611 -2.068
CH3CHBrCH3 i-propyl bromide 7.566 9.600 -2.034
CHClCCl2 Trichloroethylene 7.723 9.751 -2.027
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.008 8.030 -2.023
Cl2 Chlorine diatomic 2.592 4.610 -2.018
Cl2 Chlorine diatomic 2.599 4.610 -2.011
C10H8 naphthalene 15.420 17.400 -1.980
CCl2O Phosgene 4.834 6.790 -1.956
C6H5CHO benzaldehyde 10.860 12.800 -1.940
C6H5OCH3 Anisole 11.187 13.100 -1.913
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.238 8.150 -1.912
P Phosphorus atom 1.724 3.630 -1.906
C6H5CHO benzaldehyde 10.917 12.800 -1.884
CH2CHCHCH2 1,3-Butadiene 7.010 8.881 -1.871
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.138 8.000 -1.862
C5H11Cl Pentane, 1-chloro- 10.139 12.000 -1.861
C10H8 naphthalene 15.540 17.400 -1.860
CF2Cl2 difluorodichloromethane 4.516 6.370 -1.854
BrCN Cyanogen bromide 3.996 5.824 -1.828
BrCN Cyanogen bromide 3.996 5.824 -1.828
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.825
CH3Br methyl bromide 3.806 5.610 -1.804
C2H3Cl Ethene, chloro- 4.611 6.410 -1.799
C9H20 Nonane 15.573 17.370 -1.797
C10H22 Decane 17.312 19.100 -1.788
CH3CHCl2 Ethane, 1,1-dichloro- 6.392 8.161 -1.768
N2O4 Dinitrogen tetroxide 4.728 6.495 -1.767
CH3Br methyl bromide 3.852 5.610 -1.758
BeH2 beryllium dihydride 2.609 4.340 -1.732
C6H15N triethylamine 11.654 13.380 -1.726
CF3Br Bromotrifluoromethane 3.929 5.650 -1.721
CF3Br Bromotrifluoromethane 3.929 5.650 -1.721
CH2CCl2 Ethene, 1,1-dichloro- 6.109 7.830 -1.721
C6H5CHCH2 Styrene 12.697 14.409 -1.713
BeH2 beryllium dihydride 2.630 4.340 -1.710
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.806 6.499 -1.693
C6H4Cl2 1,3-dichlorobenzene 12.052 13.729 -1.677
CH3SCH3 Dimethyl sulfide 5.876 7.550 -1.674
CH3CH2Cl Ethyl chloride 4.919 6.590 -1.671
HBr hydrogen bromide 1.945 3.616 -1.670
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.838 6.499 -1.661
C2H4S Thiirane 5.255 6.910 -1.655
CH3SCH3 Dimethyl sulfide 5.899 7.550 -1.651
HBr hydrogen bromide 1.975 3.616 -1.640
C2H6O2S Dimethyl sulfone 6.761 8.401 -1.639
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.376 8.000 -1.625
C6H5OH phenol 9.288 10.909 -1.621
C2H4S Thiirane 5.304 6.910 -1.606
As4 Arsenic tetramer 15.693 17.293 -1.601
C6H5F Fluorobenzene 8.610 10.200 -1.590
CH3CH2CH2Br n-propyl bromide 7.483 9.070 -1.587
C2H5Br Ethyl bromide 5.702 7.280 -1.578
H2Se Hydrogen selenide 3.196 4.770 -1.574
C5H5N Pyridine 7.923 9.493 -1.570
C6H5Cl chlorobenzene 10.307 11.861 -1.554
C2H6O2S Dimethyl sulfone 6.847 8.401 -1.553
CH2ClCH2OH 2-Chloroethanol 5.329 6.880 -1.551
PF3 Phosphorus trifluoride 2.866 4.414 -1.549
H2Se Hydrogen selenide 3.225 4.770 -1.546
C6H4O2 parabenzoquinone 9.691 11.229 -1.539
CF3Cl Methane, chlorotrifluoro- 3.119 4.650 -1.531
C3F8 perfluoropropane 5.000 6.525 -1.525
CF3Cl Methane, chlorotrifluoro- 3.140 4.650 -1.510
CH3CH2SH ethanethiol 5.885 7.380 -1.495
OCS Carbonyl sulfide 3.599 5.090 -1.491
C5H12 Propane, 2,2-dimethyl- 8.749 10.240 -1.490
C6H5NH2 aniline 10.093 11.581 -1.488
OCS Carbonyl sulfide 3.609 5.090 -1.481
Cl Chlorine atom 0.723 2.180 -1.457
Cl Chlorine atom 0.724 2.180 -1.456
Cl Chlorine atom 0.724 2.180 -1.456
C6H12 hex-1-ene 10.204 11.650 -1.446
CH3CH2CH2CN Butanenitrile 6.955 8.400 -1.445
C4H5N Pyrrole 6.499 7.940 -1.441
CH3CH2SH ethanethiol 5.956 7.380 -1.424
H2S Hydrogen sulfide 2.220 3.631 -1.410
C6H12 Cyclohexane 9.590 11.000 -1.410
C4H4O Furan 5.823 7.230 -1.407
C2H8N2 Ethylenediamine 5.794 7.200 -1.407
CH3CH2SH ethanethiol 5.973 7.380 -1.406
H2S Hydrogen sulfide 2.226 3.631 -1.405
C3H4N2 1H-Pyrazole 5.834 7.230 -1.396
CH2FCl fluorochloromethane 3.122 4.509 -1.388
C6H6 Benzene 8.575 9.959 -1.385
C4H4O Furan 5.847 7.230 -1.383
CH3CH2SH ethanethiol 5.997 7.380 -1.382
CHCCH2CH3 1-Butyne 6.030 7.410 -1.380
CH3Cl Methyl chloride 3.039 4.416 -1.377
C6H5NO2 Nitrobenzene 10.883 12.259 -1.376
C5H10O 3-Pentanone 8.556 9.930 -1.374
CH3Cl Methyl chloride 3.050 4.416 -1.366
C6H10O cyclohexanone 9.703 11.061 -1.358
C4H5N Pyrrole 6.584 7.940 -1.356
C6H10 1-Hexyne 9.545 10.900 -1.356
C6H6 Benzene 8.606 9.959 -1.353
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.534 9.879 -1.346
CH3SOCH3 Dimethyl sulfoxide 6.624 7.969 -1.345
Si2H6 disilane 8.076 9.410 -1.334
C6H5CH3 toluene 10.531 11.861 -1.330
C8H18 Octane 13.917 15.239 -1.322
CH3Cl Methyl chloride 3.098 4.416 -1.318
C4H10O Methyl propyl ether 7.543 8.860 -1.317
CH2CHCHO Acrolein 5.065 6.379 -1.314
NH2CH2CH2CH3 1-Propanamine 6.388 7.700 -1.312
C5H12O Propane, 1-ethoxy- 9.369 10.680 -1.311
C3H7OC3H7 di-n-propyl ether 10.909 12.219 -1.310
H2S Hydrogen sulfide 2.323 3.631 -1.308
CH3CH(NH2)CH3 2-Propanamine 6.468 7.769 -1.301
C5H8O Cyclopentanone 7.949 9.250 -1.300
C5H10 2-Pentene, (E)- 8.545 9.839 -1.294
C6H12 Cyclohexane 9.716 11.000 -1.284
C4H6O2 2,3-Butanedione 6.917 8.201 -1.283
C3H4N2 1H-Imidazole 5.811 7.090 -1.279
CHF2Cl difluorochloromethane 3.161 4.440 -1.278
CH3CH2COOH Propanoic Acid 5.685 6.960 -1.275
CH2CHCH2CH2CH3 1-pentene 8.384 9.650 -1.266
CH3CCH propyne 4.285 5.550 -1.265
C5H10O 2-Pentanone 8.674 9.930 -1.256
C3H7NO dimethylformamide 6.557 7.809 -1.253
C3H7NO dimethylformamide 6.557 7.809 -1.253
C3H4N2 1H-Imidazole 5.837 7.090 -1.253
HCl Hydrogen chloride 1.269 2.515 -1.246
C3H8O3 1,2,3-Propanetriol 6.615 7.860 -1.245
HCl Hydrogen chloride 1.272 2.515 -1.243
C4H4S Thiophene 7.768 9.010 -1.241
C2F6 hexafluoroethane 3.440 4.668 -1.228
C4H4O2 2-Oxetanone, 4-methylene- 6.778 8.000 -1.222
CF3CHF2 pentafluoroethane 3.402 4.623 -1.221
O3 Ozone 1.863 3.079 -1.217
O3 Ozone 1.864 3.079 -1.215
CHOCHCHCH3 2-Butenal 7.286 8.500 -1.214
SF6 Sulfur Hexafluoride 3.280 4.490 -1.210
SF6 Sulfur Hexafluoride 3.280 4.490 -1.210
C3H7OC3H7 di-n-propyl ether 11.015 12.219 -1.204
CH3CCH propyne 4.349 5.550 -1.201
CH3CCCH3 2-Butyne 6.284 7.480 -1.196
C3H7ONO Propyl nitrite 7.306 8.500 -1.193
C5H11N Piperidine 9.128 10.320 -1.192
HCl Hydrogen chloride 1.324 2.515 -1.191
C7H16 heptane 12.181 13.371 -1.190
P4 Phosphorus tetramer 12.404 13.589 -1.185
SeF6 Selenium hexafluoride 4.136 5.320 -1.183
CH2CO Ketene 3.223 4.400 -1.176
C3H8O2 Methane, dimethoxy- 6.524 7.700 -1.176
C6H14 Hexane 10.458 11.630 -1.172
C2H6O2 1,2-Ethanediol 4.544 5.710 -1.166
CH2CO Ketene 3.234 4.400 -1.165
CHOCH2CH2CH3 Butanal 7.019 8.180 -1.161
AsH3 Arsine 4.307 5.468 -1.161
C4H8O2 Ethyl acetate 7.465 8.620 -1.155
CH2CHCHO Acrolein 5.225 6.379 -1.154
NH2CH2CH2CH3 1-Propanamine 6.548 7.700 -1.152
AsH3 Arsine 4.320 5.468 -1.148
CH3SH Methanethiol 4.046 5.186 -1.141
CF3CH2F 1,1,1,2-tetrafluoroethane 3.409 4.549 -1.141
Ar Argon atom 0.524 1.664 -1.140
C5H12 Pentane 8.743 9.879 -1.136
CH2CHCHO Acrolein 5.249 6.379 -1.130
CH3SH Methanethiol 4.059 5.186 -1.127
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.922 8.049 -1.127
Si2H6 disilane 8.285 9.410 -1.124
CH3COCH2CH3 2-Butanone 7.072 8.190 -1.118
C4H10O 1-Butanol 7.452 8.570 -1.118
C3H7ONO Propyl nitrite 7.390 8.500 -1.110
C4H10O Ethoxy ethane 7.622 8.730 -1.108
CH3CH2NH2 Ethylamine 4.767 5.870 -1.103
N2H4 Hydrazine 2.358 3.460 -1.102
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.779 7.880 -1.102
C4H2 Diacetylene 5.716 6.811 -1.095
HCOOC2H5 Ethyl formate 5.789 6.880 -1.091
C2H2 Acetylene 2.404 3.487 -1.083
C2H2 Acetylene 2.409 3.487 -1.078
CH2CHCH2CH3 1-Butene 6.753 7.830 -1.077
C4H10O 2-Butanol, (.+/-.)- 7.498 8.570 -1.071
C10H16 adamantane 14.863 15.930 -1.066
SO2 Sulfur dioxide 2.817 3.882 -1.065
CH3CH2CH2CH3 Butane 6.958 8.020 -1.062
CH3COOCH3 methyl acetate 5.749 6.811 -1.061
C4H10O Ethoxy ethane 7.669 8.730 -1.061
CH3COOH Acetic acid 4.092 5.149 -1.058
SO2 Sulfur dioxide 2.830 3.882 -1.053
CH3SH Methanethiol 4.135 5.186 -1.052
C4H2 Diacetylene 5.759 6.811 -1.052
C4H8O2 1,4-Dioxane 7.380 8.430 -1.051
CH2CHCH2CH3 1-Butene 6.781 7.830 -1.049
CH3NO2 Methane, nitro- 3.755 4.800 -1.045
CH3CH2CHO Propanal 5.306 6.350 -1.043
C2N2 Cyanogen 3.973 5.015 -1.041
C2N2 Cyanogen 3.973 5.015 -1.041
CH3OCH3 Dimethyl ether 4.118 5.160 -1.041
CH3NO2 Methane, nitro- 3.774 4.800 -1.026
C3H6O3 1,3,5-Trioxane 5.994 7.020 -1.025
SiH4 Silane 3.753 4.777 -1.024
SO3 Sulfur trioxide 3.278 4.297 -1.019
CH3OCH3 Dimethyl ether 4.145 5.160 -1.015
CH3CH2CHO Propanal 5.336 6.350 -1.013
CHONH2 formamide 3.069 4.080 -1.011
CHONH2 formamide 3.069 4.080 -1.010
NF3 Nitrogen trifluoride 1.801 2.810 -1.009
F2SO Thionyl Fluoride 2.921 3.927 -1.006
SiH4 Silane 3.772 4.777 -1.006
CH3CH2CH2CH3 Butane 7.015 8.020 -1.005
GeF4 Germanium tetrafluoride 3.045 4.050 -1.005
N2H4 Hydrazine 2.457 3.460 -1.004
C2H5CN ethyl cyanide 5.238 6.240 -1.002
CH3CH2OH Ethanol 4.114 5.112 -0.999
C5H11N Piperidine 9.323 10.320 -0.997
SO3 Sulfur trioxide 3.303 4.297 -0.995
NF3 Nitrogen trifluoride 1.819 2.810 -0.991
C6H5CN phenyl cyanide 10.992 11.981 -0.989
CHONH2 formamide 3.092 4.080 -0.988
CH3CONH2 Acetamide 4.683 5.670 -0.986
CH2CHCH3 Propene 5.007 5.990 -0.983
C2H4 Ethylene 3.206 4.188 -0.982
C4H5N (E)-2-Butenenitrile 7.219 8.201 -0.981
CH3OCHO methyl formate 4.072 5.050 -0.978
CH3CH2OH Ethanol 4.137 5.112 -0.975
NO2 Nitrogen dioxide 1.936 2.910 -0.975
C2H4 Ethylene 3.214 4.188 -0.974
CH3CH2CH2CH3 Butane 7.048 8.020 -0.972
NO2 Nitrogen dioxide 1.940 2.910 -0.971
NO2 Nitrogen dioxide 1.940 2.910 -0.971
GeF4 Germanium tetrafluoride 3.080 4.050 -0.970
C3F6 hexafluoropropene 4.869 5.838 -0.970
SiF4 Silicon tetrafluoride 2.353 3.319 -0.966
CH2CHCH3 Propene 5.025 5.990 -0.964
C2H5SC2H5 Diethyl sulfide 9.585 10.549 -0.964
CH3CHCHCH3 2-Butene, (E)- 6.917 7.880 -0.963
C3H5Cl 1-Propene, 3-chloro- 6.448 7.400 -0.952
C5H9N Propanenitrile, 2,2-dimethyl- 8.640 9.591 -0.951
CH3CH(CH3)CH3 Isobutane 7.061 8.009 -0.949
C3H6 Cyclopropane 4.698 5.640 -0.942
C3H6O3 1,3,5-Trioxane 6.080 7.020 -0.940
CH3COCH3 Acetone 5.333 6.270 -0.937
CH3CF3 Ethane, 1,1,1-trifluoro- 3.467 4.400 -0.933
C2H4O Ethylene oxide 3.501 4.431 -0.930
PF5 Phosphorus pentafluoride 2.726 3.650 -0.924
CF4 Carbon tetrafluoride 1.900 2.824 -0.924
C3H6 Cyclopropane 4.716 5.640 -0.924
C2H4O Ethylene oxide 3.518 4.431 -0.913
C3H7OH 1-Propanol 5.760 6.670 -0.910
CHF3 Methane, trifluoro- 1.891 2.801 -0.910
C2H4 Ethylene 3.278 4.188 -0.910
CH3COCH3 Acetone 5.363 6.270 -0.906
PF5 Phosphorus pentafluoride 2.753 3.650 -0.897
CHF3 Methane, trifluoro- 1.905 2.801 -0.895
N2O Nitrous oxide 2.110 2.998 -0.887
N2O Nitrous oxide 2.117 2.998 -0.881
N2O Nitrous oxide 2.117 2.998 -0.881
CH2F2 Methane, difluoro- 1.886 2.761 -0.875
SiH4 Silane 3.903 4.777 -0.874
C3H7OH 1-Propanol 5.802 6.670 -0.868
CH2F2 Methane, difluoro- 1.899 2.761 -0.862
HCOOH Formic acid 2.462 3.319 -0.857
PH3 Phosphine 3.391 4.237 -0.846
HCOOH Formic acid 2.480 3.319 -0.839
PH3 Phosphine 3.400 4.237 -0.837
CH2CCH2 allene 4.858 5.690 -0.832
CH3CH(CH3)CH3 Isobutane 7.187 8.009 -0.822
CH2CCH2 allene 4.872 5.690 -0.818
HCOOH Formic acid 2.502 3.319 -0.818
CH3OH Methyl alcohol 2.399 3.210 -0.811
CH3OH Methyl alcohol 2.399 3.210 -0.811
CH3CHOHCH3 Isopropyl alcohol 5.860 6.670 -0.809
B Boron atom 2.229 3.030 -0.801
B Boron atom 2.229 3.030 -0.801
CH3OH Methyl alcohol 2.412 3.210 -0.798
HCOOH Formic acid 2.523 3.319 -0.797
NH3 Ammonia 1.314 2.103 -0.788
CH3NH2 methyl amine 2.968 3.754 -0.786
NH3 Ammonia 1.321 2.103 -0.782
H2CO Formaldehyde 1.988 2.770 -0.782
C6F6 hexafluorobenzene 8.805 9.580 -0.775
H2CO Formaldehyde 1.999 2.770 -0.771
CH3NH2 methyl amine 2.984 3.754 -0.770
H2CO Formaldehyde 2.035 2.770 -0.735
HCN Hydrogen cyanide 1.861 2.593 -0.733
HCN Hydrogen cyanide 1.866 2.593 -0.727
H2O Water 0.781 1.501 -0.720
PH3 Phosphine 3.518 4.237 -0.718
BF3 Borane, trifluoro- 1.704 2.420 -0.716
H2O Water 0.786 1.501 -0.715
CH3CN Acetonitrile 3.565 4.280 -0.714
HCN Hydrogen cyanide 1.880 2.593 -0.713
CH3NHCH3 Dimethylamine 4.737 5.447 -0.711
C Carbon atom 1.060 1.760 -0.700
C Carbon atom 1.060 1.760 -0.700
CH3CN Acetonitrile 3.580 4.280 -0.699
NH3 Ammonia 1.404 2.103 -0.699
CH3NH2 methyl amine 3.074 3.754 -0.680
O2 Oxygen diatomic 0.887 1.562 -0.675
CO2 Carbon dioxide 1.846 2.507 -0.662
CO2 Carbon dioxide 1.854 2.507 -0.653
CO2 Carbon dioxide 1.854 2.507 -0.653
C2H6 Ethane 3.574 4.226 -0.652
CH3F Methyl fluoride 1.906 2.540 -0.633
CH3F Methyl fluoride 1.907 2.540 -0.633
CH3F Methyl fluoride 1.916 2.540 -0.624
N Nitrogen atom 0.483 1.100 -0.617
NO Nitric oxide 1.100 1.698 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.102 1.698 -0.596
NO Nitric oxide 1.102 1.698 -0.596
C3H8 Propane 5.334 5.921 -0.587
C2H6 Ethane 3.644 4.226 -0.582
H Hydrogen atom 0.088 0.667 -0.579
C2H6 Ethane 3.659 4.226 -0.567
C3H8 Propane 5.359 5.921 -0.563
C2H5F fluoroethane 3.604 4.164 -0.560
N(CH3)3 Trimethylamine 6.518 7.076 -0.558
CH3CHO Acetaldehyde 3.724 4.278 -0.554
C3H2N2 Malononitrile 5.237 5.790 -0.553
FCN Cyanogen fluoride 2.003 2.550 -0.547
B2H6 Diborane 4.574 5.115 -0.541
CH3CHO Acetaldehyde 3.746 4.278 -0.532
N Nitrogen atom 0.577 1.100 -0.523
B2H6 Diborane 4.595 5.115 -0.521
O Oxygen atom 0.285 0.802 -0.517
O Oxygen atom 0.285 0.802 -0.517
F2 Fluorine diatomic 0.653 1.160 -0.507
F2 Fluorine diatomic 0.653 1.160 -0.507
C2H6 Ethane 3.727 4.226 -0.499
CH4 Methane 1.957 2.448 -0.491
CH4 Methane 1.958 2.448 -0.490
B2H6 Diborane 4.629 5.115 -0.486
CH4 Methane 1.965 2.448 -0.483
C3H8 Propane 5.439 5.921 -0.482
CO Carbon monoxide 1.498 1.953 -0.455
CO Carbon monoxide 1.498 1.953 -0.455
HF Hydrogen fluoride 0.362 0.800 -0.438
N2 Nitrogen diatomic 1.273 1.710 -0.437
N2 Nitrogen diatomic 1.273 1.710 -0.437
N2 Nitrogen diatomic 1.276 1.710 -0.434
N2 Nitrogen diatomic 1.276 1.710 -0.434
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.405 0.800 -0.395
HD Deuterium hydride 0.447 0.791 -0.343
H2 Hydrogen diatomic 0.447 0.787 -0.340
D2 Deuterium diatomic 0.447 0.783 -0.336
GeH4 Germane 4.458 4.770 -0.312
GeH4 Germane 4.459 4.770 -0.311
CO Carbon monoxide 1.663 1.953 -0.290
C5H8 Spiropentane 7.778 8.049 -0.272
N2 Nitrogen diatomic 1.513 1.710 -0.197
C5H12 Butane, 2-methyl- 8.700 8.770 -0.069
B3N3H6 borazine 8.140 8.000 0.139
Be Beryllium atom 5.997 5.600 0.397
Be Beryllium atom 5.997 5.600 0.397
C10H8 Azulene 16.834 15.520 1.314
CaO Calcium monoxide 6.563 2.841 3.722
CaO Calcium monoxide 6.563 2.841 3.722
MgO magnesium oxide 7.232 1.750 5.482